Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions

• DOI: 10.1002/cphc.201900509
• Publication Date: 2019-08-20T13:34:49Z
• Authors: Alexander Bagger; Rosa M. Arán‐Ais; Joakim Halldin St...; Egon Campos dos S...; Logi Arnarson; Kim Degn Jensen; María Escudero‐Es...; Beatriz Roldan Cu...; Jan Rossmeisl
• Keywords: 02 engineering and technology; 0210 nano-technology

Electrochemical reactions depend on the electrochemical interface between electrode surfaces and electrolytes. To control advance there is a need to develop realistic simulation models of understand from an atomistic point-of-view. Here we present method for obtaining thermodynamic structures, procedure use derive specific coverages obtain ab initio simulated cyclic voltammograms. As case study, applied in matrix study three Cu facets different The results have been validated by direct comparison experimental alkaline (NaOH) voltammograms are described H* OH*, while neutral medium (KHCO3 ) CO 3* species dominating acidic (KCl) Cl* prevail. An almost one-to-one mapping observed experiments giving understanding structure facets. Atomistic at relevant eletrolyte conditions will further allow modelling importance future eletrocatalytic studies.